N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

C18H30N4O — CID 111244201

IUPACN-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCCNC(=O)C(C)(C)C
InChIInChI=1S/C18H30N4O/c1-6-19-17(21-12-11-20-16(23)18(3,4)5)22-13-15-9-7-14(2)8-10-15/h7-10H,6,11-13H2,1-5H3,(H,20,23)(H2,19,21,22)
InChIKeyOAXFLTLKRQGOJC-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.21
Rot. Bonds6

About N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 111244201) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID111244201
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC NameN-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCCNC(=O)C(C)(C)C
InChIInChI=1S/C18H30N4O/c1-6-19-17(21-12-11-20-16(23)18(3,4)5)22-13-15-9-7-14(2)8-10-15/h7-10H,6,11-13H2,1-5H3,(H,20,23)(H2,19,21,22)
InChIKeyOAXFLTLKRQGOJC-UHFFFAOYSA-N
XLogP2.21
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111231884
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111420471
4-[[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873427
N-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111411375
N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111244479
N-[2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111376848
N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111956768
propan-2-yl 3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate
CID 111243605
1-ethyl-2-[(4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111244965
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111783136
1-amino-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 116512550
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111243949

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (CID 111244201) is N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is CCN/C(=N\Cc1ccc(C)cc1)NCCNC(=O)C(C)(C)C.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is OAXFLTLKRQGOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-6-19-17(21-12-11-20-16(23)18(3,4)5)22-13-15-9-7-14(2)8-10-15/h7-10H,6,11-13H2,1-5H3,(H,20,23)(H2,19,21,22).
What are the key properties of N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 318.46 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 111244201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).